Information card for entry 4107900

Structure parameters

• Common name: (1,4-tfib).(tmo)2
• Chemical name: 1,4-diiodotetrafluorobenzene-1,4-thiomorpholine 1/2
• Formula: C14 H18 F4 I2 N2 S2
• Calculated formula: C14 H18 F4 I2 N2 S2
• SMILES: c1(I)c(c(c(c(c1F)F)I)F)F.C1CNCCS1.C1CNCCS1
• Title of publication: A Stepwise Mechanism for the Mechanochemical Synthesis of Halogen-Bonded Cocrystal Architectures
• Authors of publication: Dominik Cinčić; Tomislav Friščić; William Jones
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 7524 - 7525
• a: 5.2314 ± 0.0001 Å
• b: 6.1085 ± 0.0001 Å
• c: 15.3239 ± 0.0003 Å
• α: 100.209 ± 0.001°
• β: 96.185 ± 0.001°
• γ: 99.371 ± 0.001°
• Cell volume: 470.778 ± 0.015 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0325
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0825
• Weighted residual factors for all reflections included in the refinement: 0.0837
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No